(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione

C22H22O6 — CID 20834174

IUPAC(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
SMILESCCOc1ccc(/C(O)=C\C(=O)C(=O)/C=C(/O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H22O6/c1-3-27-17-9-5-15(6-10-17)19(23)13-21(25)22(26)14-20(24)16-7-11-18(12-8-16)28-4-2/h5-14,23-24H,3-4H2,1-2H3/b19-13+,20-14+
InChIKeyMDZZJQYUXVWMFC-IWGRKNQJSA-N
MW382.41 g/mol
LogP4.12
Rot. Bonds9

About (1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione

(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione (PubChem CID 20834174) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione.

Molecular Properties

Compound Name(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
PubChem CID20834174
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
SMILESCCOc1ccc(/C(O)=C\C(=O)C(=O)/C=C(/O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H22O6/c1-3-27-17-9-5-15(6-10-17)19(23)13-21(25)22(26)14-20(24)16-7-11-18(12-8-16)28-4-2/h5-14,23-24H,3-4H2,1-2H3/b19-13+,20-14+
InChIKeyMDZZJQYUXVWMFC-IWGRKNQJSA-N
XLogP4.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione?
The IUPAC name of (1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione (CID 20834174) is (1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione.
What is the SMILES notation for (1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione?
The canonical SMILES for (1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione is CCOc1ccc(/C(O)=C\C(=O)C(=O)/C=C(/O)c2ccc(OCC)cc2)cc1.
What is the InChIKey of (1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione?
The InChIKey is MDZZJQYUXVWMFC-IWGRKNQJSA-N. The full InChI is InChI=1S/C22H22O6/c1-3-27-17-9-5-15(6-10-17)19(23)13-21(25)22(26)14-20(24)16-7-11-18(12-8-16)28-4-2/h5-14,23-24H,3-4H2,1-2H3/b19-13+,20-14+.
What are the key properties of (1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione?
(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione has a molecular weight of 382.41 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione is sourced from PubChem (CID 20834174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).